Myosmine-2,4,5,6-d4

Base Information

• Chemical Name: Myosmine-2,4,5,6-d4
• CAS No.: 66148-17-2
• Molecular Formula: C₉H₁₀N₂
• Molecular Weight: 150.16
• European Community (EC) Number: 881-976-2
• DSSTox Substance ID: DTXSID70478555
• Wikidata: Q82312030
• Mol file: 66148-17-2.mol

Synonyms:Myosmine-2,4,5,6-d4;66148-17-2;Myosmine-d4;2,3,4,6-tetradeuterio-5-(3,4-dihydro-2H-pyrrol-5-yl)pyridine;3-(3,4-dihydro-2H-pyrrol-5-yl)(?H?)pyridine;3-(3,4-Dihydro-2H-pyrrol-5-yl)pyridine-d4;DTXSID70478555;HY-W001909S;AKOS030242627;MS-22849;CS-0310530;D97948

Chemical Property of Myosmine-2,4,5,6-d4

Chemical Property:

• Vapor Pressure: 0.047mmHg at 25°C
• Melting Point: 44-45°C
• Boiling Point: 244.711°C at 760 mmHg
• Flash Point: 101.798°C
• PSA: 25.25000
• Density: 1.158g/cm³
• LogP: 1.10010
• Storage Temp.: Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• Solubility.: Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
• XLogP3: 0.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 150.109505311
• Heavy Atom Count: 11
• Complexity: 163

Purity/Quality:

99%min ^*data from raw suppliers

Myosmine-2,4,5,6-d4 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC(=NC1)C2=CN=CC=C2
• Isomeric SMILES: [2H]C1=C(C(=C(N=C1[2H])[2H])C2=NCCC2)[2H]
• Uses: Labelled Myosmine (M835000). Myosmine is an alkaloid found in tobacco. Myosmine has been suspected to be a tobacco-independent carcinogenic source.

Technology Process of Myosmine-2,4,5,6-d4

There total 3 articles about Myosmine-2,4,5,6-d4 which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 68.0%

3-(2,4,5,6-tetradeuterio-nicotinoyl)pyrrolidin-2-one (764661-25-8) → 2,4,5,6-tetradeuterio-myosmine (66148-17-2)

Guidance literature:

With hydrogenchloride; for 24h; Heating;

DOI:10.1007/s00706-003-0152-8

Reference yield: 52.0%

1-vinyl-3-(3-[2,4,5,6-d4]pyridinoyl)-2-pyrrolidone → 2,4,5,6-tetradeuterio-myosmine (66148-17-2)

Guidance literature:

With hydrogenchloride; for 14h; Heating;

DOI:10.1002/jlcr.1508

Reference yield:

→ 2,4,5,6-tetradeuterio-myosmine (66148-17-2)

Guidance literature:

Ester VI, Buli, (i-Pr)2NH, /BRN= 114950/;

DOI:10.1002/jlcr.2580130402

upstream raw materials:

3-(2,4,5,6-tetradeuterio-nicotinoyl)pyrrolidin-2-one

Downstream raw materials:

2,4,5,6-tetradeuterio-N-nitosonornicotine

2,4,5,6-tetradeuterio-nornicotine

Refernces

• 1、 Gaertner, Peter,Bica, Katharina,Einzinger, Christian. "Synthesis of partially deuterated N-nitrosamines - New standards in tobacco-smoke analysis". . p. 549 - 555. Retrieved 2007/10/03.